MMsINC Database Search


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MMsINC code: MMs00906924

Type: Neutral
Formula: C₂₆H₂₄N₂O

SMILES:

O=C(NCCc1ccccc1)c1c2c(nc(-c3ccccc3)c1CC)cccc2

InChI:

InChI=1/C26H24N2O/c1-2-21-24(26(29)27-18-17-19-11-5-3-6-12-19)22-15-9-10-16-23(22)28-25(21)20-13-7-4-8-14-20/h3-16H,2,17-18H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.569 kcal/mol

Physical Properties
Molecular Weight: 380.491 g/mol	logS: -7.01979	SlogP: 5.43664	Reactive groups: 0

Topological Properties
Globularity: 0.0457055	Sterimol/B1: 2.86373	Sterimol/B2: 2.97106	Sterimol/B3: 4.46859
Sterimol/B4: 9.55746	Sterimol/L: 18.4588

Surface and Volume Properties
Accessible surface: 684.53	Positive charged surface: 387.945	Negative charged surface: 290.376	Volume: 390.5
Hydrophobic surface: 614.282	Hydrophilic surface: 70.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.